Related papers: Ferroelectricity in $\mathrm{HfO_2}$ from a chemic…
Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On…
Charged polar interfaces such as charged ferroelectric domain walls or heterostructured interfaces of ZnO/(Zn,Mg)O and LaAlO3/SrTiO3, across which the normal component of electric polarization changes suddenly, can host large…
Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…
We explore via density functional calculations the magnetic doping of a topological ferroelectric as an unconventional route to multiferroicity. Vanadium doping of the layered perovskite La$_{2}$Ti$_{2}$O$_{7}$ largely preserves electric…
Crystalline materials with broken inversion symmetry can exhibit a spontaneous electric polarization, which originates from a microscopic electric dipole moment. Long-range polar or anti-polar order of such permanent dipoles gives rise to…
The magnetic, thermodynamic, and pyroelectric properties of LiFeP$_2$O$_7$ single crystals are investigated with emphasis on the magnetoelectric interaction of the electrical polarization with the magnetic order parameter. The magnetic…
By performing first-principles calculations on four capacitor structures based on BaTiO3 and PbTiO3, we determine the intrinsic interfacial effects that are responsible for the destabilization of the polar state in thin-film ferroelectric…
We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles…
Two-dimensional (2D) intrinsic superconductors with nontrivial topological band and vertical ferroelectricity exhibit fascinating characteristics to achieving electrostatic control of quantum phases. While, only a few such 2D materials have…
Bulk LiOsO3 was experimentally identified as a "ferroelectric" metal where polar distortions coexist with metallicity [Shi et al., Nature Materials 12, 1024 (2013)]. It is generally believed that polar displacements in a "ferroelectric"…
Hafnia-based ferroelectrics are revolutionizing the data storage industry and the field of ferroelectrics, with improved materials and devices being reported monthly. However, full understanding and control has not been reached yet and the…
We investigate the ferrimagnetism and ferroelectricity of bulk NiFe$_2$O$_4$ with tetragonal $P4_122$ ~symmetry by means of density functional calculations using generalized gradient approximation + Hubbard $U$ approach. Special attention…
We present the rare existence of d5 off-centering, weak ferroelectric polarization and demonstrate its correlation with observed magnetoelectric (ME) properties in the G type (TN~210 K) antiferromagnet Fe2TeO6 (FTO) compound. The origin of…
Collinear dipole orders such as ferroelectricity and antiferroelectricity have developed rapidly in last decades. While, the noncollinear dipole orders are rarely touched in solids. Noncollinear dipole orders can provide a route to realize…
For the past decades, the low-temperature phase of Ca$_3$Ru$_2$O$_7$ below the 48K first-order phase transition remains a puzzle with controversial suggestions involving metallic ferroelectric, orbital or magnetic ordering. Through analysis…
The macroscopic dielectric permittivity of dielectric crystals is related to the microscopic atomic polarizability of constituent atoms by the known Clausius-Mossotti relation obtained in the middle of 19th century. We derive a similar…
We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in $A$-site ordered LaScO$_{3}$/BiScO$_{3}$ and LaInO$_{3}$/BiInO$_{3}$ superlattices. Such a previously unreported ferroic…
Ferroelectric ordering in liquids is a fundamental question of physics. Here, we show that ferroelectric ordering of the molecules causes formation of recently reported splay nematic liquid-crystalline phase. As shown by dielectric…
Cu3Nb2O8 is an unusual multiferroic compound that undergoes a series of magnetic ordering at low temperatures. Concurrent development of electric polarization has been reported at TN1 ~25 K corresponding to a non-collinear helicoidal…
Phase stabilization continues to be a critical issue in hafnium oxide (HfO$_2$) due to the interdependence of various contributing factors. Using first-principles calculations, we analyze the effects of strain and doping on stabilizing the…